USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 227 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 32 TYR OH : rot 180:sc= 0.949 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.522 K(o=0.43,f=-2.7!) USER MOD Set 2.1: A 2 GLN : amide:sc= -0.333 K(o=-0.73,f=-5!) USER MOD Set 2.2: A 13 TYR OH : rot 90:sc= -0.396 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -0.293 X(o=-0.29,f=0.041) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.0489 K(o=-0.049,f=-1.2) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -91:sc= 0.0917 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -26:sc= 0.323 USER MOD Single : A 24 THR OG1 : rot 4:sc= 0.985 USER MOD Single : A 26 GLN : amide:sc= 0.61 K(o=0.61,f=-1) USER MOD Single : A 29 ASN :FLIP amide:sc= 0 F(o=-0.95,f=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N GLN A 2 -5.391 6.202 -2.023 1.00 0.00 N ATOM 17 CA GLN A 2 -4.183 6.455 -1.299 1.00 0.00 C ATOM 18 C GLN A 2 -3.159 7.094 -2.234 1.00 0.00 C ATOM 19 O GLN A 2 -3.093 6.762 -3.427 1.00 0.00 O ATOM 20 CB GLN A 2 -3.644 5.165 -0.667 1.00 0.00 C ATOM 21 CG GLN A 2 -2.473 5.388 0.274 1.00 0.00 C ATOM 22 CD GLN A 2 -2.819 6.364 1.377 1.00 0.00 C ATOM 23 OE1 GLN A 2 -2.621 7.580 1.235 1.00 0.00 O ATOM 24 NE2 GLN A 2 -3.351 5.865 2.451 1.00 0.00 N ATOM 0 HA GLN A 2 -4.388 7.147 -0.483 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.450 4.675 -0.120 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -3.336 4.484 -1.460 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.172 4.436 0.712 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -1.619 5.764 -0.290 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.497 4.858 2.528 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.623 6.480 3.218 1.00 0.00 H new ATOM 33 N SER A 3 -2.397 8.000 -1.700 1.00 0.00 N ATOM 34 CA SER A 3 -1.467 8.778 -2.465 1.00 0.00 C ATOM 35 C SER A 3 -0.124 8.050 -2.629 1.00 0.00 C ATOM 36 O SER A 3 0.196 7.098 -1.894 1.00 0.00 O ATOM 37 CB SER A 3 -1.253 10.103 -1.743 1.00 0.00 C ATOM 38 OG SER A 3 -2.504 10.675 -1.354 1.00 0.00 O ATOM 0 H SER A 3 -2.403 8.224 -0.705 1.00 0.00 H new ATOM 0 HA SER A 3 -1.873 8.941 -3.463 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.630 9.946 -0.863 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.718 10.795 -2.393 1.00 0.00 H new ATOM 0 HG SER A 3 -2.346 11.524 -0.891 1.00 0.00 H new ATOM 44 N HIS A 4 0.641 8.503 -3.599 1.00 0.00 N ATOM 45 CA HIS A 4 1.979 8.022 -3.879 1.00 0.00 C ATOM 46 C HIS A 4 2.850 8.246 -2.633 1.00 0.00 C ATOM 47 O HIS A 4 2.814 9.331 -2.036 1.00 0.00 O ATOM 48 CB HIS A 4 2.511 8.796 -5.104 1.00 0.00 C ATOM 49 CG HIS A 4 3.883 8.439 -5.592 1.00 0.00 C ATOM 50 ND1 HIS A 4 4.742 9.372 -6.099 1.00 0.00 N ATOM 51 CD2 HIS A 4 4.506 7.248 -5.726 1.00 0.00 C ATOM 52 CE1 HIS A 4 5.830 8.785 -6.525 1.00 0.00 C ATOM 53 NE2 HIS A 4 5.717 7.495 -6.310 1.00 0.00 N ATOM 0 H HIS A 4 0.340 9.241 -4.236 1.00 0.00 H new ATOM 0 HA HIS A 4 1.992 6.956 -4.108 1.00 0.00 H new ATOM 0 HB2 HIS A 4 1.811 8.651 -5.927 1.00 0.00 H new ATOM 0 HB3 HIS A 4 2.503 9.859 -4.862 1.00 0.00 H new ATOM 0 HD2 HIS A 4 4.121 6.284 -5.428 1.00 0.00 H new ATOM 0 HE1 HIS A 4 6.678 9.278 -6.977 1.00 0.00 H new ATOM 0 HE2 HIS A 4 6.419 6.792 -6.541 1.00 0.00 H new ATOM 62 N TYR A 5 3.572 7.198 -2.228 1.00 0.00 N ATOM 63 CA TYR A 5 4.410 7.190 -1.010 1.00 0.00 C ATOM 64 C TYR A 5 3.594 7.084 0.272 1.00 0.00 C ATOM 65 O TYR A 5 4.123 7.247 1.363 1.00 0.00 O ATOM 66 CB TYR A 5 5.441 8.342 -0.937 1.00 0.00 C ATOM 67 CG TYR A 5 6.637 8.129 -1.825 1.00 0.00 C ATOM 68 CD1 TYR A 5 7.638 7.251 -1.446 1.00 0.00 C ATOM 69 CD2 TYR A 5 6.767 8.784 -3.030 1.00 0.00 C ATOM 70 CE1 TYR A 5 8.734 7.024 -2.244 1.00 0.00 C ATOM 71 CE2 TYR A 5 7.866 8.566 -3.836 1.00 0.00 C ATOM 72 CZ TYR A 5 8.843 7.682 -3.439 1.00 0.00 C ATOM 73 OH TYR A 5 9.934 7.451 -4.251 1.00 0.00 O ATOM 0 H TYR A 5 3.596 6.316 -2.739 1.00 0.00 H new ATOM 0 HA TYR A 5 4.997 6.275 -1.097 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.952 9.276 -1.216 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.778 8.454 0.094 1.00 0.00 H new ATOM 0 HD1 TYR A 5 7.556 6.733 -0.502 1.00 0.00 H new ATOM 0 HD2 TYR A 5 6.001 9.476 -3.347 1.00 0.00 H new ATOM 0 HE1 TYR A 5 9.502 6.333 -1.931 1.00 0.00 H new ATOM 0 HE2 TYR A 5 7.959 9.088 -4.777 1.00 0.00 H new ATOM 0 HH TYR A 5 9.859 7.995 -5.062 1.00 0.00 H new ATOM 83 N GLY A 6 2.329 6.772 0.138 1.00 0.00 N ATOM 84 CA GLY A 6 1.502 6.562 1.288 1.00 0.00 C ATOM 85 C GLY A 6 1.289 5.091 1.525 1.00 0.00 C ATOM 86 O GLY A 6 1.418 4.286 0.579 1.00 0.00 O ATOM 0 H GLY A 6 1.855 6.659 -0.758 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.967 7.014 2.164 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.541 7.056 1.147 1.00 0.00 H new ATOM 90 N GLN A 7 0.994 4.718 2.761 1.00 0.00 N ATOM 91 CA GLN A 7 0.736 3.330 3.087 1.00 0.00 C ATOM 92 C GLN A 7 -0.642 2.933 2.590 1.00 0.00 C ATOM 93 O GLN A 7 -1.656 3.440 3.078 1.00 0.00 O ATOM 94 CB GLN A 7 0.885 3.060 4.595 1.00 0.00 C ATOM 95 CG GLN A 7 0.590 1.615 5.016 1.00 0.00 C ATOM 96 CD GLN A 7 0.892 1.357 6.483 1.00 0.00 C ATOM 97 OE1 GLN A 7 1.782 1.960 7.055 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.155 0.477 7.096 1.00 0.00 N ATOM 0 H GLN A 7 0.928 5.359 3.552 1.00 0.00 H new ATOM 0 HA GLN A 7 1.482 2.716 2.583 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.901 3.313 4.898 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.216 3.727 5.138 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.459 1.391 4.821 1.00 0.00 H new ATOM 0 HG3 GLN A 7 1.181 0.935 4.403 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.583 -0.012 6.589 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.315 0.276 8.083 1.00 0.00 H new ATOM 107 N CYS A 8 -0.658 2.066 1.609 1.00 0.00 N ATOM 108 CA CYS A 8 -1.881 1.589 0.994 1.00 0.00 C ATOM 109 C CYS A 8 -2.565 0.556 1.851 1.00 0.00 C ATOM 110 O CYS A 8 -3.723 0.682 2.161 1.00 0.00 O ATOM 111 CB CYS A 8 -1.579 1.031 -0.386 1.00 0.00 C ATOM 112 SG CYS A 8 -0.098 -0.037 -0.419 1.00 0.00 S ATOM 0 H CYS A 8 0.188 1.663 1.206 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.566 2.431 0.896 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.439 0.460 -0.737 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.439 1.857 -1.083 1.00 0.00 H new ATOM 117 N GLY A 9 -1.850 -0.472 2.240 1.00 0.00 N ATOM 118 CA GLY A 9 -2.463 -1.454 3.067 1.00 0.00 C ATOM 119 C GLY A 9 -1.645 -2.682 3.228 1.00 0.00 C ATOM 120 O GLY A 9 -1.583 -3.516 2.331 1.00 0.00 O ATOM 0 H GLY A 9 -0.873 -0.639 2.001 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.655 -1.023 4.049 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.430 -1.723 2.643 1.00 0.00 H new ATOM 124 N GLY A 10 -0.966 -2.758 4.340 1.00 0.00 N ATOM 125 CA GLY A 10 -0.243 -3.938 4.694 1.00 0.00 C ATOM 126 C GLY A 10 -1.065 -4.734 5.676 1.00 0.00 C ATOM 127 O GLY A 10 -2.276 -4.504 5.790 1.00 0.00 O ATOM 0 H GLY A 10 -0.901 -2.002 5.022 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.035 -4.534 3.805 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.719 -3.674 5.133 1.00 0.00 H new ATOM 131 N ILE A 11 -0.438 -5.633 6.398 1.00 0.00 N ATOM 132 CA ILE A 11 -1.144 -6.436 7.391 1.00 0.00 C ATOM 133 C ILE A 11 -1.646 -5.545 8.540 1.00 0.00 C ATOM 134 O ILE A 11 -0.842 -4.961 9.289 1.00 0.00 O ATOM 135 CB ILE A 11 -0.235 -7.567 7.955 1.00 0.00 C ATOM 136 CG1 ILE A 11 0.246 -8.476 6.808 1.00 0.00 C ATOM 137 CG2 ILE A 11 -0.978 -8.386 9.019 1.00 0.00 C ATOM 138 CD1 ILE A 11 1.223 -9.555 7.231 1.00 0.00 C ATOM 0 H ILE A 11 0.559 -5.833 6.323 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.998 -6.900 6.897 1.00 0.00 H new ATOM 0 HB ILE A 11 0.633 -7.111 8.430 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.621 -8.949 6.347 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.716 -7.857 6.043 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.322 -9.170 9.398 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.274 -7.733 9.840 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.866 -8.838 8.576 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.509 -10.148 6.362 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.111 -9.093 7.663 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.753 -10.201 7.972 1.00 0.00 H new ATOM 150 N GLY A 12 -2.951 -5.387 8.625 1.00 0.00 N ATOM 151 CA GLY A 12 -3.542 -4.621 9.699 1.00 0.00 C ATOM 152 C GLY A 12 -3.930 -3.214 9.289 1.00 0.00 C ATOM 153 O GLY A 12 -4.033 -2.319 10.132 1.00 0.00 O ATOM 0 H GLY A 12 -3.621 -5.779 7.963 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.427 -5.143 10.064 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.838 -4.569 10.529 1.00 0.00 H new ATOM 157 N TYR A 13 -4.117 -2.992 8.012 1.00 0.00 N ATOM 158 CA TYR A 13 -4.523 -1.682 7.550 1.00 0.00 C ATOM 159 C TYR A 13 -5.978 -1.742 7.054 1.00 0.00 C ATOM 160 O TYR A 13 -6.307 -2.555 6.191 1.00 0.00 O ATOM 161 CB TYR A 13 -3.569 -1.179 6.458 1.00 0.00 C ATOM 162 CG TYR A 13 -3.720 0.294 6.138 1.00 0.00 C ATOM 163 CD1 TYR A 13 -3.033 1.250 6.874 1.00 0.00 C ATOM 164 CD2 TYR A 13 -4.551 0.728 5.126 1.00 0.00 C ATOM 165 CE1 TYR A 13 -3.176 2.596 6.607 1.00 0.00 C ATOM 166 CE2 TYR A 13 -4.692 2.070 4.849 1.00 0.00 C ATOM 167 CZ TYR A 13 -4.009 2.998 5.592 1.00 0.00 C ATOM 168 OH TYR A 13 -4.180 4.342 5.334 1.00 0.00 O ATOM 0 H TYR A 13 -3.997 -3.691 7.278 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.473 -0.971 8.374 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.542 -1.369 6.771 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.737 -1.757 5.549 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.375 0.934 7.670 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.100 0.004 4.542 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.637 3.327 7.191 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.340 2.391 4.047 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.511 4.638 4.682 1.00 0.00 H new ATOM 178 N SER A 14 -6.833 -0.899 7.608 1.00 0.00 N ATOM 179 CA SER A 14 -8.253 -0.884 7.275 1.00 0.00 C ATOM 180 C SER A 14 -8.670 0.418 6.558 1.00 0.00 C ATOM 181 O SER A 14 -9.867 0.682 6.335 1.00 0.00 O ATOM 182 CB SER A 14 -9.053 -1.086 8.567 1.00 0.00 C ATOM 183 OG SER A 14 -8.577 -0.215 9.602 1.00 0.00 O ATOM 0 H SER A 14 -6.564 -0.203 8.303 1.00 0.00 H new ATOM 0 HA SER A 14 -8.462 -1.693 6.575 1.00 0.00 H new ATOM 0 HB2 SER A 14 -10.109 -0.893 8.380 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.971 -2.123 8.892 1.00 0.00 H new ATOM 0 HG SER A 14 -9.102 -0.358 10.417 1.00 0.00 H new ATOM 189 N GLY A 15 -7.697 1.219 6.205 1.00 0.00 N ATOM 190 CA GLY A 15 -7.969 2.470 5.527 1.00 0.00 C ATOM 191 C GLY A 15 -8.024 2.317 4.013 1.00 0.00 C ATOM 192 O GLY A 15 -8.349 1.238 3.516 1.00 0.00 O ATOM 0 H GLY A 15 -6.709 1.031 6.374 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.918 2.872 5.882 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.198 3.195 5.787 1.00 0.00 H new ATOM 196 N PRO A 16 -7.691 3.377 3.252 1.00 0.00 N ATOM 197 CA PRO A 16 -7.749 3.346 1.795 1.00 0.00 C ATOM 198 C PRO A 16 -6.617 2.513 1.182 1.00 0.00 C ATOM 199 O PRO A 16 -5.441 2.901 1.213 1.00 0.00 O ATOM 200 CB PRO A 16 -7.638 4.819 1.391 1.00 0.00 C ATOM 201 CG PRO A 16 -6.911 5.474 2.515 1.00 0.00 C ATOM 202 CD PRO A 16 -7.215 4.676 3.759 1.00 0.00 C ATOM 0 HA PRO A 16 -8.663 2.873 1.435 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -7.096 4.931 0.452 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.623 5.264 1.246 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -5.838 5.494 2.322 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.233 6.509 2.632 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.329 4.559 4.383 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -7.973 5.166 4.371 1.00 0.00 H new ATOM 210 N THR A 17 -6.990 1.383 0.638 1.00 0.00 N ATOM 211 CA THR A 17 -6.073 0.433 0.084 1.00 0.00 C ATOM 212 C THR A 17 -5.832 0.643 -1.421 1.00 0.00 C ATOM 213 O THR A 17 -4.846 0.138 -1.979 1.00 0.00 O ATOM 214 CB THR A 17 -6.613 -0.980 0.348 1.00 0.00 C ATOM 215 OG1 THR A 17 -8.034 -0.984 0.096 1.00 0.00 O ATOM 216 CG2 THR A 17 -6.360 -1.400 1.789 1.00 0.00 C ATOM 0 H THR A 17 -7.966 1.095 0.569 1.00 0.00 H new ATOM 0 HA THR A 17 -5.107 0.572 0.569 1.00 0.00 H new ATOM 0 HB THR A 17 -6.102 -1.683 -0.310 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.514 -0.777 0.925 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.752 -2.404 1.949 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.288 -1.393 1.987 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.858 -0.704 2.464 1.00 0.00 H new ATOM 224 N VAL A 18 -6.719 1.368 -2.077 1.00 0.00 N ATOM 225 CA VAL A 18 -6.583 1.620 -3.503 1.00 0.00 C ATOM 226 C VAL A 18 -5.703 2.833 -3.727 1.00 0.00 C ATOM 227 O VAL A 18 -6.002 3.920 -3.243 1.00 0.00 O ATOM 228 CB VAL A 18 -7.956 1.831 -4.212 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.762 2.125 -5.697 1.00 0.00 C ATOM 230 CG2 VAL A 18 -8.833 0.608 -4.046 1.00 0.00 C ATOM 0 H VAL A 18 -7.541 1.793 -1.648 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.126 0.733 -3.942 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.444 2.687 -3.746 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.734 2.268 -6.170 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.165 3.029 -5.814 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.249 1.288 -6.170 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -9.787 0.773 -4.547 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -8.337 -0.258 -4.486 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -9.007 0.426 -2.985 1.00 0.00 H new ATOM 240 N CYS A 19 -4.640 2.638 -4.448 1.00 0.00 N ATOM 241 CA CYS A 19 -3.688 3.685 -4.732 1.00 0.00 C ATOM 242 C CYS A 19 -4.142 4.569 -5.891 1.00 0.00 C ATOM 243 O CYS A 19 -5.180 4.317 -6.524 1.00 0.00 O ATOM 244 CB CYS A 19 -2.330 3.072 -5.038 1.00 0.00 C ATOM 245 SG CYS A 19 -1.635 2.114 -3.664 1.00 0.00 S ATOM 0 H CYS A 19 -4.401 1.738 -4.864 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.614 4.320 -3.849 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.422 2.425 -5.910 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.634 3.868 -5.303 1.00 0.00 H new ATOM 250 N ALA A 20 -3.371 5.597 -6.159 1.00 0.00 N ATOM 251 CA ALA A 20 -3.645 6.532 -7.225 1.00 0.00 C ATOM 252 C ALA A 20 -3.373 5.908 -8.585 1.00 0.00 C ATOM 253 O ALA A 20 -2.683 4.874 -8.676 1.00 0.00 O ATOM 254 CB ALA A 20 -2.822 7.799 -7.027 1.00 0.00 C ATOM 0 H ALA A 20 -2.523 5.810 -5.634 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.702 6.795 -7.195 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.033 8.500 -7.834 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.082 8.256 -6.072 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.761 7.548 -7.033 1.00 0.00 H new ATOM 260 N SER A 21 -3.917 6.519 -9.620 1.00 0.00 N ATOM 261 CA SER A 21 -3.767 6.049 -10.973 1.00 0.00 C ATOM 262 C SER A 21 -2.296 6.081 -11.382 1.00 0.00 C ATOM 263 O SER A 21 -1.689 7.153 -11.469 1.00 0.00 O ATOM 264 CB SER A 21 -4.590 6.938 -11.895 1.00 0.00 C ATOM 265 OG SER A 21 -5.933 7.046 -11.420 1.00 0.00 O ATOM 0 H SER A 21 -4.481 7.365 -9.538 1.00 0.00 H new ATOM 0 HA SER A 21 -4.119 5.020 -11.046 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.138 7.928 -11.953 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.587 6.526 -12.904 1.00 0.00 H new ATOM 0 HG SER A 21 -6.448 7.622 -12.023 1.00 0.00 H new ATOM 271 N GLY A 22 -1.722 4.918 -11.574 1.00 0.00 N ATOM 272 CA GLY A 22 -0.345 4.839 -11.978 1.00 0.00 C ATOM 273 C GLY A 22 0.552 4.396 -10.850 1.00 0.00 C ATOM 274 O GLY A 22 1.772 4.311 -11.012 1.00 0.00 O ATOM 0 H GLY A 22 -2.187 4.018 -11.457 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.251 4.142 -12.810 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.017 5.813 -12.340 1.00 0.00 H new ATOM 278 N THR A 23 -0.034 4.133 -9.697 1.00 0.00 N ATOM 279 CA THR A 23 0.730 3.661 -8.564 1.00 0.00 C ATOM 280 C THR A 23 0.177 2.331 -8.083 1.00 0.00 C ATOM 281 O THR A 23 -1.051 2.125 -8.064 1.00 0.00 O ATOM 282 CB THR A 23 0.757 4.689 -7.391 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.568 4.995 -6.956 1.00 0.00 O ATOM 284 CG2 THR A 23 1.453 5.978 -7.799 1.00 0.00 C ATOM 0 H THR A 23 -1.034 4.239 -9.523 1.00 0.00 H new ATOM 0 HA THR A 23 1.759 3.532 -8.899 1.00 0.00 H new ATOM 0 HB THR A 23 1.314 4.229 -6.574 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.196 4.853 -7.695 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.454 6.672 -6.959 1.00 0.00 H new ATOM 0 HG22 THR A 23 2.480 5.760 -8.091 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.924 6.427 -8.640 1.00 0.00 H new ATOM 292 N THR A 24 1.046 1.427 -7.728 1.00 0.00 N ATOM 293 CA THR A 24 0.628 0.146 -7.246 1.00 0.00 C ATOM 294 C THR A 24 0.965 0.013 -5.772 1.00 0.00 C ATOM 295 O THR A 24 1.926 0.607 -5.302 1.00 0.00 O ATOM 296 CB THR A 24 1.278 -1.003 -8.053 1.00 0.00 C ATOM 297 OG1 THR A 24 2.708 -0.834 -8.107 1.00 0.00 O ATOM 298 CG2 THR A 24 0.719 -1.061 -9.472 1.00 0.00 C ATOM 0 H THR A 24 2.057 1.558 -7.765 1.00 0.00 H new ATOM 0 HA THR A 24 -0.452 0.071 -7.376 1.00 0.00 H new ATOM 0 HB THR A 24 1.043 -1.939 -7.546 1.00 0.00 H new ATOM 0 HG1 THR A 24 2.967 -0.061 -7.563 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.193 -1.877 -10.017 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.357 -1.228 -9.432 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.921 -0.119 -9.982 1.00 0.00 H new ATOM 306 N CYS A 25 0.171 -0.720 -5.055 1.00 0.00 N ATOM 307 CA CYS A 25 0.417 -0.959 -3.652 1.00 0.00 C ATOM 308 C CYS A 25 1.525 -1.996 -3.540 1.00 0.00 C ATOM 309 O CYS A 25 1.290 -3.179 -3.752 1.00 0.00 O ATOM 310 CB CYS A 25 -0.877 -1.457 -2.973 1.00 0.00 C ATOM 311 SG CYS A 25 -0.747 -1.790 -1.181 1.00 0.00 S ATOM 0 H CYS A 25 -0.668 -1.173 -5.418 1.00 0.00 H new ATOM 0 HA CYS A 25 0.724 -0.041 -3.151 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.659 -0.714 -3.131 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.200 -2.371 -3.472 1.00 0.00 H new ATOM 316 N GLN A 26 2.732 -1.558 -3.288 1.00 0.00 N ATOM 317 CA GLN A 26 3.846 -2.463 -3.234 1.00 0.00 C ATOM 318 C GLN A 26 4.201 -2.778 -1.798 1.00 0.00 C ATOM 319 O GLN A 26 4.198 -1.897 -0.927 1.00 0.00 O ATOM 320 CB GLN A 26 5.063 -1.920 -3.987 1.00 0.00 C ATOM 321 CG GLN A 26 4.768 -1.504 -5.424 1.00 0.00 C ATOM 322 CD GLN A 26 6.023 -1.249 -6.233 1.00 0.00 C ATOM 323 OE1 GLN A 26 7.054 -1.885 -6.019 1.00 0.00 O ATOM 324 NE2 GLN A 26 5.963 -0.323 -7.149 1.00 0.00 N ATOM 0 H GLN A 26 2.966 -0.580 -3.117 1.00 0.00 H new ATOM 0 HA GLN A 26 3.544 -3.384 -3.732 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.459 -1.061 -3.445 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.843 -2.681 -3.993 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.181 -2.284 -5.909 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.156 -0.602 -5.418 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.093 0.187 -7.302 1.00 0.00 H new ATOM 0 HE22 GLN A 26 6.786 -0.109 -7.712 1.00 0.00 H new ATOM 333 N VAL A 27 4.483 -4.016 -1.552 1.00 0.00 N ATOM 334 CA VAL A 27 4.815 -4.493 -0.238 1.00 0.00 C ATOM 335 C VAL A 27 6.297 -4.271 0.036 1.00 0.00 C ATOM 336 O VAL A 27 7.151 -4.956 -0.523 1.00 0.00 O ATOM 337 CB VAL A 27 4.478 -6.007 -0.097 1.00 0.00 C ATOM 338 CG1 VAL A 27 4.777 -6.519 1.303 1.00 0.00 C ATOM 339 CG2 VAL A 27 3.024 -6.274 -0.462 1.00 0.00 C ATOM 0 H VAL A 27 4.491 -4.742 -2.268 1.00 0.00 H new ATOM 0 HA VAL A 27 4.223 -3.936 0.488 1.00 0.00 H new ATOM 0 HB VAL A 27 5.117 -6.550 -0.794 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.529 -7.579 1.363 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.836 -6.381 1.523 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.181 -5.965 2.028 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.812 -7.338 -0.356 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.372 -5.706 0.202 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.846 -5.969 -1.493 1.00 0.00 H new ATOM 349 N LEU A 28 6.600 -3.286 0.850 1.00 0.00 N ATOM 350 CA LEU A 28 7.977 -3.034 1.223 1.00 0.00 C ATOM 351 C LEU A 28 8.301 -3.888 2.431 1.00 0.00 C ATOM 352 O LEU A 28 9.341 -4.547 2.501 1.00 0.00 O ATOM 353 CB LEU A 28 8.198 -1.555 1.567 1.00 0.00 C ATOM 354 CG LEU A 28 7.834 -0.524 0.491 1.00 0.00 C ATOM 355 CD1 LEU A 28 8.149 0.870 0.981 1.00 0.00 C ATOM 356 CD2 LEU A 28 8.573 -0.794 -0.804 1.00 0.00 C ATOM 0 H LEU A 28 5.919 -2.650 1.265 1.00 0.00 H new ATOM 0 HA LEU A 28 8.627 -3.282 0.384 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.621 -1.327 2.463 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.249 -1.421 1.822 1.00 0.00 H new ATOM 0 HG LEU A 28 6.765 -0.607 0.295 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.887 1.595 0.210 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.574 1.077 1.884 1.00 0.00 H new ATOM 0 HD13 LEU A 28 9.213 0.946 1.203 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.293 -0.046 -1.546 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.647 -0.745 -0.627 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.311 -1.786 -1.172 1.00 0.00 H new ATOM 368 N ASN A 29 7.386 -3.892 3.365 1.00 0.00 N ATOM 369 CA ASN A 29 7.509 -4.639 4.595 1.00 0.00 C ATOM 370 C ASN A 29 6.200 -5.373 4.780 1.00 0.00 C ATOM 371 O ASN A 29 5.227 -5.011 4.127 1.00 0.00 O ATOM 372 CB ASN A 29 7.733 -3.697 5.802 1.00 0.00 C ATOM 373 CG ASN A 29 8.986 -2.844 5.731 1.00 0.00 C ATOM 374 OD1 ASN A 29 8.856 -1.640 5.226 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 10.062 -3.257 6.163 1.00 0.00 N flip ATOM 0 H ASN A 29 6.515 -3.366 3.293 1.00 0.00 H new ATOM 0 HA ASN A 29 8.361 -5.316 4.541 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.869 -3.039 5.894 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.773 -4.299 6.710 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.129 -4.199 6.549 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.887 -2.658 6.135 1.00 0.00 H new ATOM 382 N PRO A 30 6.121 -6.396 5.656 1.00 0.00 N ATOM 383 CA PRO A 30 4.874 -7.145 5.870 1.00 0.00 C ATOM 384 C PRO A 30 3.717 -6.236 6.292 1.00 0.00 C ATOM 385 O PRO A 30 2.578 -6.383 5.816 1.00 0.00 O ATOM 386 CB PRO A 30 5.226 -8.117 7.002 1.00 0.00 C ATOM 387 CG PRO A 30 6.702 -8.273 6.914 1.00 0.00 C ATOM 388 CD PRO A 30 7.223 -6.935 6.486 1.00 0.00 C ATOM 0 HA PRO A 30 4.536 -7.638 4.958 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.926 -7.721 7.972 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.718 -9.073 6.877 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.123 -8.569 7.875 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.972 -9.047 6.196 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.435 -6.293 7.341 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.149 -7.026 5.918 1.00 0.00 H new ATOM 396 N TYR A 31 4.003 -5.282 7.153 1.00 0.00 N ATOM 397 CA TYR A 31 2.965 -4.402 7.622 1.00 0.00 C ATOM 398 C TYR A 31 2.938 -3.104 6.821 1.00 0.00 C ATOM 399 O TYR A 31 1.888 -2.468 6.706 1.00 0.00 O ATOM 400 CB TYR A 31 3.152 -4.094 9.110 1.00 0.00 C ATOM 401 CG TYR A 31 3.158 -5.307 10.016 1.00 0.00 C ATOM 402 CD1 TYR A 31 1.986 -5.786 10.573 1.00 0.00 C ATOM 403 CD2 TYR A 31 4.345 -5.965 10.326 1.00 0.00 C ATOM 404 CE1 TYR A 31 1.990 -6.873 11.419 1.00 0.00 C ATOM 405 CE2 TYR A 31 4.356 -7.060 11.166 1.00 0.00 C ATOM 406 CZ TYR A 31 3.177 -7.507 11.710 1.00 0.00 C ATOM 407 OH TYR A 31 3.182 -8.584 12.572 1.00 0.00 O ATOM 0 H TYR A 31 4.931 -5.101 7.535 1.00 0.00 H new ATOM 0 HA TYR A 31 2.011 -4.911 7.482 1.00 0.00 H new ATOM 0 HB2 TYR A 31 4.092 -3.557 9.240 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.355 -3.423 9.430 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.051 -5.299 10.340 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.273 -5.612 9.902 1.00 0.00 H new ATOM 0 HE1 TYR A 31 1.066 -7.226 11.852 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.285 -7.562 11.394 1.00 0.00 H new ATOM 0 HH TYR A 31 4.098 -8.919 12.672 1.00 0.00 H new ATOM 417 N TYR A 32 4.063 -2.722 6.239 1.00 0.00 N ATOM 418 CA TYR A 32 4.103 -1.497 5.472 1.00 0.00 C ATOM 419 C TYR A 32 4.060 -1.774 3.977 1.00 0.00 C ATOM 420 O TYR A 32 5.004 -2.322 3.393 1.00 0.00 O ATOM 421 CB TYR A 32 5.347 -0.655 5.808 1.00 0.00 C ATOM 422 CG TYR A 32 5.316 0.735 5.209 1.00 0.00 C ATOM 423 CD1 TYR A 32 5.959 1.019 4.015 1.00 0.00 C ATOM 424 CD2 TYR A 32 4.618 1.753 5.830 1.00 0.00 C ATOM 425 CE1 TYR A 32 5.902 2.282 3.461 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.560 3.018 5.289 1.00 0.00 C ATOM 427 CZ TYR A 32 5.196 3.276 4.105 1.00 0.00 C ATOM 428 OH TYR A 32 5.121 4.530 3.554 1.00 0.00 O ATOM 0 H TYR A 32 4.944 -3.235 6.283 1.00 0.00 H new ATOM 0 HA TYR A 32 3.215 -0.928 5.748 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.439 -0.573 6.891 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.236 -1.176 5.451 1.00 0.00 H new ATOM 0 HD1 TYR A 32 6.513 0.241 3.511 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.107 1.552 6.760 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.407 2.490 2.529 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.016 3.801 5.796 1.00 0.00 H new ATOM 0 HH TYR A 32 4.585 5.111 4.134 1.00 0.00 H new ATOM 438 N SER A 33 3.008 -1.362 3.363 1.00 0.00 N ATOM 439 CA SER A 33 2.857 -1.444 1.945 1.00 0.00 C ATOM 440 C SER A 33 2.670 -0.015 1.455 1.00 0.00 C ATOM 441 O SER A 33 1.979 0.758 2.113 1.00 0.00 O ATOM 442 CB SER A 33 1.656 -2.332 1.618 1.00 0.00 C ATOM 443 OG SER A 33 1.829 -3.632 2.187 1.00 0.00 O ATOM 0 H SER A 33 2.207 -0.948 3.840 1.00 0.00 H new ATOM 0 HA SER A 33 3.721 -1.891 1.453 1.00 0.00 H new ATOM 0 HB2 SER A 33 0.744 -1.877 2.004 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.539 -2.413 0.537 1.00 0.00 H new ATOM 0 HG SER A 33 1.052 -4.189 1.971 1.00 0.00 H new ATOM 449 N GLN A 34 3.277 0.342 0.352 1.00 0.00 N ATOM 450 CA GLN A 34 3.287 1.720 -0.094 1.00 0.00 C ATOM 451 C GLN A 34 2.866 1.842 -1.556 1.00 0.00 C ATOM 452 O GLN A 34 3.174 0.972 -2.371 1.00 0.00 O ATOM 453 CB GLN A 34 4.690 2.289 0.108 1.00 0.00 C ATOM 454 CG GLN A 34 4.846 3.748 -0.255 1.00 0.00 C ATOM 455 CD GLN A 34 6.238 4.263 -0.005 1.00 0.00 C ATOM 456 OE1 GLN A 34 7.091 4.212 -0.870 1.00 0.00 O ATOM 457 NE2 GLN A 34 6.484 4.761 1.167 1.00 0.00 N ATOM 0 H GLN A 34 3.775 -0.304 -0.260 1.00 0.00 H new ATOM 0 HA GLN A 34 2.565 2.287 0.494 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.972 2.158 1.153 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.392 1.705 -0.487 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.596 3.885 -1.307 1.00 0.00 H new ATOM 0 HG3 GLN A 34 4.135 4.340 0.322 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.749 4.791 1.873 1.00 0.00 H new ATOM 0 HE22 GLN A 34 7.413 5.123 1.383 1.00 0.00 H new ATOM 466 N CYS A 35 2.138 2.898 -1.866 1.00 0.00 N ATOM 467 CA CYS A 35 1.716 3.173 -3.230 1.00 0.00 C ATOM 468 C CYS A 35 2.869 3.713 -4.066 1.00 0.00 C ATOM 469 O CYS A 35 3.300 4.879 -3.896 1.00 0.00 O ATOM 470 CB CYS A 35 0.552 4.153 -3.251 1.00 0.00 C ATOM 471 SG CYS A 35 -0.934 3.548 -2.412 1.00 0.00 S ATOM 0 H CYS A 35 1.823 3.588 -1.184 1.00 0.00 H new ATOM 0 HA CYS A 35 1.387 2.230 -3.667 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.867 5.086 -2.783 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.303 4.384 -4.287 1.00 0.00 H new ATOM 476 N LEU A 36 3.364 2.871 -4.938 1.00 0.00 N ATOM 477 CA LEU A 36 4.455 3.163 -5.823 1.00 0.00 C ATOM 478 C LEU A 36 4.065 2.747 -7.229 1.00 0.00 C ATOM 479 O LEU A 36 3.853 1.525 -7.478 1.00 0.00 O ATOM 480 CB LEU A 36 5.726 2.435 -5.372 1.00 0.00 C ATOM 481 CG LEU A 36 6.291 2.847 -4.009 1.00 0.00 C ATOM 482 CD1 LEU A 36 7.447 1.945 -3.613 1.00 0.00 C ATOM 483 CD2 LEU A 36 6.746 4.296 -4.043 1.00 0.00 C ATOM 484 OXT LEU A 36 3.939 3.619 -8.090 1.00 0.00 O ATOM 0 H LEU A 36 3.000 1.925 -5.052 1.00 0.00 H new ATOM 0 HA LEU A 36 4.666 4.232 -5.805 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.518 1.365 -5.348 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.498 2.593 -6.125 1.00 0.00 H new ATOM 0 HG LEU A 36 5.501 2.743 -3.265 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.834 2.254 -2.642 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.100 0.914 -3.553 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.238 2.019 -4.359 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.145 4.575 -3.068 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.521 4.416 -4.800 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.899 4.938 -4.285 1.00 0.00 H new